2-[4-(azepan-1-ylmethyl)phenyl]-6-butyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 488016
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCCCCC2)cc1
• Canonical SMILES: CCCCc1nc([nH]c(=O)c1)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C21H29N3O/c1-2-3-8-19-15-20(25)23-21(22-19)18-11-9-17(10-12-18)16-24-13-6-4-5-7-14-24/h9-12,15H,2-8,13-14,16H2,1H3,(H,22,23,25)
• InChIKey: YNPQSEWYLGBJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(azepan-1-ylmethyl)phenyl]-6-butyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[4-(azepan-1-ylmethyl)phenyl]-6-butyl-3H-pyrimidin-4-one
• Synonyms: 2-[4-(azepan-1-ylmethyl)phenyl]-6-butylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.870731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8181194
• LogD (pH = 7.4): 2.1176383
• Log P: 3.3372624
• Molar Refractivity: 104.851 cm^3
• Polarizability: 39.7136 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.48
• LOG S: -5.5
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6